2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione

C19H27N5O3 — CID 11948707

IUPAC2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione
SMILESCOc1cccc(N2CCN(CCCCn3ncc(=O)n(C)c3=O)CC2)c1
InChIInChI=1S/C19H27N5O3/c1-21-18(25)15-20-24(19(21)26)9-4-3-8-22-10-12-23(13-11-22)16-6-5-7-17(14-16)27-2/h5-7,14-15H,3-4,8-13H2,1-2H3
InChIKeyPGGCRGAETLNAJC-UHFFFAOYSA-N
MW373.46 g/mol
LogP0.55
Rot. Bonds7

About 2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione

2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione (PubChem CID 11948707) has the molecular formula C19H27N5O3 and a molecular weight of 373.46 g/mol. Its IUPAC name is 2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione
PubChem CID11948707
Molecular FormulaC19H27N5O3
Molecular Weight373.46 g/mol
Exact Mass373.21
IUPAC Name2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione
SMILESCOc1cccc(N2CCN(CCCCn3ncc(=O)n(C)c3=O)CC2)c1
InChIInChI=1S/C19H27N5O3/c1-21-18(25)15-20-24(19(21)26)9-4-3-8-22-10-12-23(13-11-22)16-6-5-7-17(14-16)27-2/h5-7,14-15H,3-4,8-13H2,1-2H3
InChIKeyPGGCRGAETLNAJC-UHFFFAOYSA-N
XLogP0.55
TPSA72.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione (CID 11948707) is 2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione is COc1cccc(N2CCN(CCCCn3ncc(=O)n(C)c3=O)CC2)c1.
What is the InChIKey of 2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione?
The InChIKey is PGGCRGAETLNAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O3/c1-21-18(25)15-20-24(19(21)26)9-4-3-8-22-10-12-23(13-11-22)16-6-5-7-17(14-16)27-2/h5-7,14-15H,3-4,8-13H2,1-2H3.
What are the key properties of 2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione?
2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione has a molecular weight of 373.46 g/mol, XLogP of 0.55, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 11948707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).